| Crystal data |
| Chemical formula |
C8H11N3
+·2Cl−·H2O· |
|
M
r
|
238.11 |
| Crystal system, space group |
Triclinic, P
|
| Temperature (K) |
296 |
|
a, b, c (Å) |
6.9340 (4), 12.1198 (7), 19.2128 (11) |
| α, β, γ (°) |
99.859 (5), 90.647 (5), 90.247 (5) |
|
V (Å3) |
1590.64 (16) |
|
Z
|
6 |
| Radiation type |
Mo Kα |
| μ (mm−1) |
0.58 |
| Crystal size (mm) |
0.57 × 0.50 × 0.46 |
| |
| Data collection |
| Diffractometer |
Stoe IPDS 2 |
| Absorption correction |
Integration (X-RED32; Stoe & Cie, 2002 ▸) |
|
T
min, T
max
|
0.788, 0.828 |
| No. of measured, independent and observed [I > 2σ(I)] reflections |
16045, 6254, 5000 |
|
R
int
|
0.064 |
| (sin θ/λ)max (Å−1) |
0.617 |
| |
| Refinement |
|
R[F
2 > 2σ(F
2)], wR(F
2), S
|
0.035, 0.092, 0.96 |
| No. of reflections |
6254 |
| No. of parameters |
536 |
| No. of restraints |
9 |
| H-atom treatment |
All H-atom parameters refined |
| Δρmax, Δρmin (e Å−3) |
0.34, −0.28 |
